tiotropium
| SMILES | O=C(C(c1cccs1)(c1cccs1)O)OC1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3 |
| InChIKey | LERNTVKEWCAPOY-FPISHFTHSA-N |
Chemical properties
| Hydrogen bond acceptors | 6 |
| Hydrogen bond donors | 1 |
| Rotatable bonds | 4 |
| Molecular weight (Da) | 392.1 |
Drug properties
| Molecular type | Small molecule |
| Endogenous/Surrogate | Surrogate |
| Approved drug | Yes |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| M3 | ACM3 | Rat | Acetylcholine (muscarinic) | A | pKi | 9.52 | 9.52 | 9.52 | ChEMBL |
| M2 | ACM2 | Rat | Acetylcholine (muscarinic) | A | pKi | 9.82 | 9.82 | 9.82 | ChEMBL |
| M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | pKi | 9.8 | 9.8 | 9.8 | ChEMBL |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 10.58 | 10.58 | 10.58 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 9.7 | 10.55 | 11.01 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 9.31 | 10.03 | 10.7 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 9.92 | 10.41 | 10.89 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 7.96 | 7.96 | 7.96 | Drug Central |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 9.6 | 10.15 | 10.7 | Guide to Pharmacology |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 7.96 | 7.96 | 7.96 | Drug Central |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 9.9 | 10.3 | 10.7 | Guide to Pharmacology |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKd | 10.3 | 10.3 | 10.3 | Guide to Pharmacology |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 7.95 | 7.95 | 7.95 | Drug Central |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 9.5 | 10.3 | 11.1 | Guide to Pharmacology |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKd | 10.7 | 10.7 | 10.7 | Guide to Pharmacology |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 7.96 | 7.96 | 7.96 | Drug Central |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 10.2 | 10.4 | 10.6 | Guide to Pharmacology |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 7.96 | 7.96 | 7.96 | Drug Central |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 9.8 | 10.0 | 10.2 | Guide to Pharmacology |
| M2 | ACM2 | Rat | Acetylcholine (muscarinic) | A | pKi | 8.01 | 8.01 | 8.01 | Drug Central |
| M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | pKi | 8.01 | 8.01 | 8.01 | Drug Central |
| M3 | ACM3 | Rat | Acetylcholine (muscarinic) | A | pKi | 8.02 | 8.02 | 8.02 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pIC50 | 10.0 | 10.0 | 10.0 | ChEMBL |
| M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pIC50 | 10.4 | 10.4 | 10.4 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pIC50 | 9.4 | 9.72 | 10.3 | ChEMBL |
| M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pEC50 | 8.24 | 8.82 | 9.4 | ChEMBL |
| M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pIC50 | 9.68 | 10.02 | 10.5 | ChEMBL |
| M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pIC50 | 9.66 | 10.05 | 10.5 | ChEMBL |